(2S,4R)-1-(cyclohexen-1-ylmethyl)-4-fluoropyrrolidine-2-carboxamide

C12H19FN2O — CID 126793843

IUPAC(2S,4R)-1-(cyclohexen-1-ylmethyl)-4-fluoropyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H](F)CN1CC1=CCCCC1
InChIInChI=1S/C12H19FN2O/c13-10-6-11(12(14)16)15(8-10)7-9-4-2-1-3-5-9/h4,10-11H,1-3,5-8H2,(H2,14,16)/t10-,11+/m1/s1
InChIKeyOZFZHBUGKRHDFR-MNOVXSKESA-N
MW226.29 g/mol
LogP1.38
Rot. Bonds3

About (2S,4R)-1-(cyclohexen-1-ylmethyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-(cyclohexen-1-ylmethyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126793843) has the molecular formula C12H19FN2O and a molecular weight of 226.29 g/mol. Its IUPAC name is (2S,4R)-1-(cyclohexen-1-ylmethyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(cyclohexen-1-ylmethyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126793843
Molecular FormulaC12H19FN2O
Molecular Weight226.29 g/mol
Exact Mass226.15
IUPAC Name(2S,4R)-1-(cyclohexen-1-ylmethyl)-4-fluoropyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H](F)CN1CC1=CCCCC1
InChIInChI=1S/C12H19FN2O/c13-10-6-11(12(14)16)15(8-10)7-9-4-2-1-3-5-9/h4,10-11H,1-3,5-8H2,(H2,14,16)/t10-,11+/m1/s1
InChIKeyOZFZHBUGKRHDFR-MNOVXSKESA-N
XLogP1.38
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(cyclohexen-1-ylmethyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(cyclohexen-1-ylmethyl)-4-fluoropyrrolidine-2-carboxamide (CID 126793843) is (2S,4R)-1-(cyclohexen-1-ylmethyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(cyclohexen-1-ylmethyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(cyclohexen-1-ylmethyl)-4-fluoropyrrolidine-2-carboxamide is NC(=O)[C@@H]1C[C@@H](F)CN1CC1=CCCCC1.
What is the InChIKey of (2S,4R)-1-(cyclohexen-1-ylmethyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is OZFZHBUGKRHDFR-MNOVXSKESA-N. The full InChI is InChI=1S/C12H19FN2O/c13-10-6-11(12(14)16)15(8-10)7-9-4-2-1-3-5-9/h4,10-11H,1-3,5-8H2,(H2,14,16)/t10-,11+/m1/s1.
What are the key properties of (2S,4R)-1-(cyclohexen-1-ylmethyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-(cyclohexen-1-ylmethyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 226.29 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(cyclohexen-1-ylmethyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126793843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).